diethyl 2-(5-fluoropiperidin-2-yl)propanedioate

C12H20FNO4 — CID 70802207

IUPACdiethyl 2-(5-fluoropiperidin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCC(F)CN1
InChIInChI=1S/C12H20FNO4/c1-3-17-11(15)10(12(16)18-4-2)9-6-5-8(13)7-14-9/h8-10,14H,3-7H2,1-2H3
InChIKeyYFOMCVOLANZEBU-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.82
Rot. Bonds5

About diethyl 2-(5-fluoropiperidin-2-yl)propanedioate

diethyl 2-(5-fluoropiperidin-2-yl)propanedioate (PubChem CID 70802207) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is diethyl 2-(5-fluoropiperidin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-fluoropiperidin-2-yl)propanedioate
PubChem CID70802207
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Namediethyl 2-(5-fluoropiperidin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCC(F)CN1
InChIInChI=1S/C12H20FNO4/c1-3-17-11(15)10(12(16)18-4-2)9-6-5-8(13)7-14-9/h8-10,14H,3-7H2,1-2H3
InChIKeyYFOMCVOLANZEBU-UHFFFAOYSA-N
XLogP0.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-fluoropiperidin-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-fluoropiperidin-2-yl)propanedioate (CID 70802207) is diethyl 2-(5-fluoropiperidin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-fluoropiperidin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-fluoropiperidin-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCC(F)CN1.
What is the InChIKey of diethyl 2-(5-fluoropiperidin-2-yl)propanedioate?
The InChIKey is YFOMCVOLANZEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-3-17-11(15)10(12(16)18-4-2)9-6-5-8(13)7-14-9/h8-10,14H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(5-fluoropiperidin-2-yl)propanedioate?
diethyl 2-(5-fluoropiperidin-2-yl)propanedioate has a molecular weight of 261.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-fluoropiperidin-2-yl)propanedioate is sourced from PubChem (CID 70802207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).